NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
409597 |
1zit   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1zit
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 38
_Stereo_assign_list.Total_e_low_states 0.085
_Stereo_assign_list.Total_e_high_states 38.774
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 2 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 2 LYS QD 20 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 3 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 3 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 4 VAL QG 13 no 100.0 100.0 1.580 1.580 0.000 10 3 no 0.000 0 0
1 5 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QD 1 no 100.0 99.9 6.453 6.459 0.006 35 7 no 0.133 0 0
1 6 VAL QG 4 no 100.0 99.7 6.022 6.042 0.020 17 6 no 0.200 0 0
1 7 VAL QG 8 no 100.0 100.0 0.454 0.454 0.000 14 4 no 0.002 0 0
1 8 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 9 ASP QB 30 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.041 0 0
1 17 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 17 LEU QD 5 no 94.7 91.0 0.247 0.272 0.024 17 7 no 0.200 0 0
1 20 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 21 LEU QB 19 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.146 0 0
1 21 LEU QD 6 no 100.0 99.0 1.009 1.019 0.010 16 6 no 0.156 0 0
1 22 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 24 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLY QA 87 no 94.7 78.3 0.001 0.001 0.000 2 0 no 0.040 0 0
1 26 TYR QB 26 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.075 0 0
1 27 HIS QB 10 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.059 0 0
1 28 PRO QD 86 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.056 0 0
1 28 PRO QG 33 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.103 0 0
1 29 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.055 0 0
1 32 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QG 84 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 34 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QD 3 no 100.0 100.0 4.579 4.580 0.001 18 6 no 0.111 0 0
1 35 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QG 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 39 LYS QG 48 no 100.0 100.0 0.089 0.089 0.000 4 0 no 0.000 0 0
1 41 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 43 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 44 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QD 45 no 21.1 100.0 0.019 0.019 0.000 4 0 no 0.000 0 0
1 45 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.076 0 0
1 46 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 47 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 47 PRO QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.078 0 0
1 48 VAL QG 2 no 100.0 100.0 3.019 3.019 0.000 23 7 no 0.117 0 0
1 49 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 VAL QG 60 no 7.9 100.0 0.004 0.004 0.000 3 1 no 0.000 0 0
1 51 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 51 LEU QD 21 no 100.0 100.0 2.711 2.711 0.001 7 1 no 0.111 0 0
1 52 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 53 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 56 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QG 56 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.041 0 0
1 58 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 GLY QA 32 no 15.8 100.0 0.037 0.037 0.000 6 6 no 0.000 0 0
1 61 VAL QG 15 no 100.0 100.0 0.729 0.729 0.000 9 0 no 0.000 0 0
1 62 ASN QB 43 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.200 0 0
1 63 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 65 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 66 PHE QB 24 no 100.0 100.0 0.015 0.015 0.000 6 0 no 0.000 0 0
1 68 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.007 0 0
1 69 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 69 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASN QD 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0
1 71 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 74 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 75 VAL QG 7 no 100.0 100.0 8.914 8.914 0.000 15 3 no 0.117 0 0
1 76 VAL QG 34 no 100.0 100.0 0.380 0.380 0.000 5 0 no 0.000 0 0
1 78 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 79 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 89 VAL QG 11 no 31.6 100.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 90 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 90 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 92 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLY QA 53 no 47.4 100.0 0.164 0.164 0.000 4 4 no 0.000 0 0
1 97 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 98 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PHE QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 LEU QD 9 no 42.1 99.8 0.042 0.042 0.000 12 0 no 0.049 0 0
1 103 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 106 VAL QG 12 no 97.4 99.8 1.205 1.207 0.002 10 1 no 0.128 0 0
1 107 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 109 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 110 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 110 LEU QD 22 no 100.0 100.0 1.019 1.019 0.000 6 0 no 0.000 0 0
1 111 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.017 0 0
1 120 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
stop_
save_
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